Mrv1718010261720082D          

 41 44  0  0  1  0            999 V2000
   -1.6997   -1.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -2.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    0.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -2.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -1.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    0.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -2.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4632   -1.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -2.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -2.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -3.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -3.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -4.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -3.4509    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6779   -4.2633    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5964   -3.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -4.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -4.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -2.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -2.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -2.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 15  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 33 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  CHG  2  33   1  34  -1
M  END
> <DATABASE_ID>
DBMET01734

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C1[H])C([H])([H])C1=C(C([H])=C([H])C([H])=C1[H])[C@@]1([H])N2C([H])([H])C([H])([H])[N+]([O-])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3/t18-,20?/m0/s1

> <INCHI_KEY>
VVDXWJOYXVNLLQ-LROBGIAVSA-N

> <FORMULA>
C18H20N2O

> <MOLECULAR_WEIGHT>
280.371

> <EXACT_MASS>
280.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.406269444460655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R)-5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaen-5-ium-5-olate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
2.706822468666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.810608812429133

> <JCHEM_POLAR_SURFACE_AREA>
26.299999999999997

> <JCHEM_REFRACTIVITY>
86.5436

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaen-5-ium-5-olate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01734

> <NAME>
(R)-mianserin, N-oxide

$$$$